Imicyafos_CONF497_gas

Title:	Imicyafos_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383104
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF497_gas
S	1.501419	0.653655	1.381039
P	0.959382	-0.353072	-0.344127
O	0.923870	0.811088	-1.429617
O	1.743124	-1.565038	-0.668120
N	-0.673994	-0.817184	-0.160288
N	-2.768414	-0.740033	0.552992
N	-1.406509	1.251174	0.501544
N	-2.947070	2.979720	1.363392
C	-1.074362	-2.213037	-0.044085
C	-2.592213	-2.080119	0.024768
C	-1.662344	0.000892	0.324267
C	-4.104406	-0.212792	0.765189
C	-4.746379	0.344904	-0.496045
C	3.157392	-0.091573	1.621977
C	0.536115	0.540468	-2.782076
C	4.220913	0.485051	0.704115
C	1.734790	0.195974	-3.638070
C	5.594763	-0.096973	1.008096
C	-2.261679	2.134791	0.964080
H	-0.736274	-2.798510	-0.894492
H	-0.669432	-2.663449	0.865275
H	-3.044138	-2.820642	0.684964
H	-3.052579	-2.180709	-0.964658
H	-4.700356	-1.034495	1.165809
H	-4.075222	0.548892	1.541528
H	-4.196577	1.206108	-0.872927
H	-4.806276	-0.402251	-1.288222
H	-5.760073	0.679179	-0.277694
H	3.084958	-1.173538	1.519739
H	3.387932	0.124825	2.667360
H	0.050775	1.450987	-3.132593
H	-0.211352	-0.258556	-2.818131
H	4.238375	1.571727	0.808009
H	3.956170	0.274213	-0.333567
H	5.605480	-1.179450	0.874599
H	6.351765	0.322893	0.346139
H	5.902625	0.114374	2.033498
H	1.424172	0.072335	-4.676105
H	2.478722	0.991355	-3.604535
H	2.202634	-0.730305	-3.308445

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.831847
S1	P2	2.069662
P2	O4	1.479218
P2	O3	1.592111
P2	N5	1.707956
O3	C15	1.432737
N5	C9	1.456778
N5	C11	1.371451
N6	C10	1.451171
N6	C12	1.451856
N6	C11	1.350806
N7	C19	1.313786
N7	C11	1.288442
N8	C19	1.158929
C9	C10	1.525215
C9	H20	1.086404
C9	H21	1.092600
C10	H22	1.090169
C10	H23	1.095910
C12	H25	1.087987
C12	C13	1.521139
C12	H24	1.091260
C13	H26	1.089034
C13	H28	1.089492
C13	H27	1.090584
C14	H30	1.092155
C14	H29	1.089196
C14	C16	1.518566
C15	H31	1.089707
C15	C17	1.512688
C15	H32	1.094736
C16	H34	1.091479
C16	H33	1.091771
C16	C18	1.522702
C17	H39	1.089583
C17	H38	1.090544
C17	H40	1.088817
C18	H35	1.090730
C18	H37	1.091282
C18	H36	1.089737

Total SCF energy

	Value	Units
Total Energy	-1541.00973478	Eh
Nuclear Repulsion	1907.58070980	Eh
Electronic Energy	-3448.59044458	Eh
One Electron Energy	-5905.31852909	Eh
Two Electron Energy	2456.72808451	Eh
Potential Energy	-3077.02344310	Eh
Kinetic Energy	1536.01370833	Eh
Virial Ratio	2.00325259
Dispersion correction	-0.019962795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79359	-6.02833	-0.23474
y	-8.05892	5.71449	-2.34442
z	-9.02508	8.05458	-0.97050
μ [Debye]			6.47699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00973478	Eh
Final Single Point Energy	-1541.02969757
Nuclear Repulsion	1907.5807098	Eh
Dispersion correction	-0.019962795	Eh

Report data

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